9G3T

Structure of the PRO-PRO endopeptidase (PPEP-3) E153A Y189F from Geobacillus thermodenitrificans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.87313
Spacegroup name	P 41 21 2
Unit cell lengths	125.622, 125.622, 63.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.810 - 1.600
R-factor	0.1572
Rwork	0.157
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.000	70.000	1.640
High resolution limit [Å]	1.600	7.150	1.600
Rmerge	0.134	0.070	1.765
Rmeas	0.140	0.080	1.835
Number of reflections	128364	1451	9339
<I/σ(I)>	12.08	33.69	1.54
Completeness [%]	99.9	99.7	98.3
Redundancy	13.4	13.44	9
CC(1/2)	0.998	0.998	0.284

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	0.12 M Ethylene Glycols 0.1 M Tris-Bicine pH 8.5 30 % P550MME_P20K